Effect of stress regulation on electronic structure and optical properties of TiOCl<sub>2</sub> monolayer
Acta Physica Sinica(2022)
Abstract
Based on first-principles calculations, the electronic structure, the transport and optical properties of TiOCl2 monolayer are systematically investigated. The vibrational, thermodynamic, and mechanical properties of TiOCl2 monolayer are studied by phonon spectrum, molecular dynamics and elastic constants calculations. All these results indicate that the TiOCl2 monolayer possesses good structural stability at room temperature and excellent mechanical properties. The electronic structure analysis shows that the TiOCl2 is an indirect band gap (1.92 eV) semiconductor. Its band structure can be significantly affected by in-plane stress. Specifically, the TiOCl2 monolayer undergoes an indirect-to-direct band gap transition under –4% uniaxial stress along the a-axis and the gap size decreases to 1.66 eV. Moreover, the TiOCl2 monolayer exhibits obvious anisotropy characteristics, and its electron mobility is 803 cm2·V–1·s–1 along the b-axis, whereas the hole mobility reaches 2537 cm2·V–1·s–1 along the a-axis. The wave peaks (valleys) of the absorptivity, reflectivity and transmittance shift toward the violet part of the visible band by the stress. All these appealing properties make the TiOCl2 monolayer a promising candidate for applications in optoelectronic devices.
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Key words
monolayer,optical properties,electronic structure,stress regulation
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